4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide

C19H27N3O6S3 — CID 30963940

IUPAC4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H27N3O6S3/c1-5-22(6-2)31(27,28)19-13-11-18(12-14-19)30(25,26)21(4)15(3)16-7-9-17(10-8-16)29(20,23)24/h7-15H,5-6H2,1-4H3,(H2,20,23,24)/t15-/m0/s1
InChIKeyUGFBRCZCUUYMLZ-HNNXBMFYSA-N
MW489.64 g/mol
LogP1.75
Rot. Bonds9

About 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide (PubChem CID 30963940) has the molecular formula C19H27N3O6S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
PubChem CID30963940
Molecular FormulaC19H27N3O6S3
Molecular Weight489.64 g/mol
Exact Mass489.11
IUPAC Name4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H27N3O6S3/c1-5-22(6-2)31(27,28)19-13-11-18(12-14-19)30(25,26)21(4)15(3)16-7-9-17(10-8-16)29(20,23)24/h7-15H,5-6H2,1-4H3,(H2,20,23,24)/t15-/m0/s1
InChIKeyUGFBRCZCUUYMLZ-HNNXBMFYSA-N
XLogP1.75
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-(2-methoxyethoxy)-N,3-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 55639511
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
2-amino-2-[4-(diethylsulfamoyl)phenyl]acetic acid
CID 5179933
2-methoxy-N,5-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 8801941
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 47141179
4-pentan-2-ylbenzenesulfonamide
CID 134449965
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 30964005
4-[(1R)-1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 94343786
4-(1-aminoethyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879790
4-[1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 51226899

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide (CID 30963940) is 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide?
The InChIKey is UGFBRCZCUUYMLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O6S3/c1-5-22(6-2)31(27,28)19-13-11-18(12-14-19)30(25,26)21(4)15(3)16-7-9-17(10-8-16)29(20,23)24/h7-15H,5-6H2,1-4H3,(H2,20,23,24)/t15-/m0/s1.
What are the key properties of 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide has a molecular weight of 489.64 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 30963940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).